mp-9672/K2NiP2/anharm

Space group: Cmcm (63)
Link: Materials Project
Download: mp-9672.tar.gz

Equation of state

../../_images/fig_bm398.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1184.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo1184.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all735.png — (a) Grüneisen parameters

../../_images/fig_gruneisen735.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 10x10x14, supercell: 2x1x3

../../_images/fig_kappa1435.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size744.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime732.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates731.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency732.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp732.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc21050.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa1436.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times1776.png — (b) Computation time